EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Lobophorin K
	Molecular Formula	C61H92N2O20
	IUPAC Name*	methyl N-[(2R,3R,4S,6R)-4-(hydroxyamino)-6-[[(1S,3R,6S,9S,13S,16S,17S,18S,20S,21R,22S)-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2S,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyloxan-3-yl]carbamate
	SMILES	C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C(=CC[C@@H](C(=C[C@@H]4C=C([C@@H](C[C@@]45C(=O)C(=C3O)C(=O)O5)C)CO)C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)NO)C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)O)C
	InChI	InChI=1S/C61H92N2O20/c1-27-14-17-42(79-47-25-59(10,63-72)54(35(9)78-47)62-58(71)74-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)83-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)81-46-23-43(50(67)32(6)75-46)80-44-22-41(66)53(34(8)77-44)82-45-21-40(65)52(73-12)33(7)76-45/h14-16,19-20,29-35,37-47,49-54,63-68,72H,17-18,21-26H2,1-13H3,(H,62,71)/t29-,30-,31+,32-,33-,34-,35+,37+,38-,39-,40+,41+,42-,43+,44-,45+,46-,47-,49+,50-,51-,52-,53-,54-,59-,60+,61-/m0/s1
	InChIKey	XAAMBYVAGHCXLS-HYTSUKQWSA-N
	Synonyms	Lobophorin K
	CAS	NA
	PubChem CID	139590476
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesterterpenoids Direct Parent: Sesterterpenoids	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	1173.4	ALogp:	4.3
HBD:	8	HBA:	21
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	298.0	Aromatic Rings:	9
Heavy Atoms:	83	QED Weighted:	0.051

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.036	MDCK Permeability:	0.00046720
Pgp-inhibitor:	0.145	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.124	20% Bioavailability (F20%):	0.016
30% Bioavailability (F30%):	0.775

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	72.07%
Volume Distribution (VD):	0.785	Fu:	13.78%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.806
CYP2C19-inhibitor:	0.012	CYP2C19-substrate:	0.378
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.046
CYP3A4-inhibitor:	0.889	CYP3A4-substrate:	0.918

ADMET: Excretion

Clearance (CL):

8.818

Half-life (T1/2):

0.032

ADMET: Toxicity

hERG Blockers:	0.504	Human Hepatotoxicity (H-HT):	0.923
Drug-inuced Liver Injury (DILI):	0.988	AMES Toxicity:	0.975
Rat Oral Acute Toxicity:	0.919	Maximum Recommended Daily Dose:	0.998
Skin Sensitization:	0.248	Carcinogencity:	0.134
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.988

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC004223		0.936			D03KTD		0.408
ENC003727		0.936			D0P6IK		0.380
ENC004292		0.887			D0SL2V		0.375
ENC003236		0.866			D06EPF		0.375
ENC003730		0.857			D09HTS		0.373
ENC003621		0.846			D0L4SD		0.361
ENC004293		0.782			D0V3GA		0.354
ENC004294		0.773			D07TGN		0.353
ENC003639		0.721			D09YHJ		0.353
ENC003260		0.581			D0M9QK		0.343

*Note: the compound similarity was calculated by RDKIT.